2-{[6-amino-3-cyano-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 247550
• Molecular Formular: C15H12N4O3S
• Molecular Mass: 328.34578
• Monoisotopic Mass: 328.06301126
• SMILES: c1(c(nc(c(c1)C#N)SCC(=O)O)N)C(=O)Nc1ccccc1
• Canonical SMILES: N#Cc1cc(c(nc1SCC(=O)O)N)C(=O)Nc1ccccc1
• InChI: InChI=1S/C15H12N4O3S/c16-7-9-6-11(13(17)19-15(9)23-8-12(20)21)14(22)18-10-4-2-1-3-5-10/h1-6H,8H2,(H2,17,19)(H,18,22)(H,20,21)
• InChIKey: RLAMKVPZSGEWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-amino-3-cyano-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[6-amino-3-cyano-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[6-amino-5-(anilinocarbonyl)-3-cyanopyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06655438
• PubChem SID: 164303460
• PubChem CID: 2560638

CALCULATED PROPERTIES

• Acid pKa: 1.600592
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8792975
• LogD (pH = 7.4): -1.0189706
• Log P: 2.3239453
• Molar Refractivity: 89.4747 cm^3
• Polarizability: 32.331722 Å^3
• Polar Surface Area: 129.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.174

Product Information

• Purity: 95%